2 papers
cond-mat.mtrl-sci2025
GEARS H: Accurate machine-learned Hamiltonians for next-generation device-scale modeling
Anubhab Haldar, Ali K. Hamze, Nikhil Sivadas +1
We introduce GEARS H, a state-of-the-art machine-learning Hamiltonian framework for large-scale electronic structure simulations. Using GEARS H, we present a statistical analysis o…
cond-mat.mtrl-sci2024
Exploring Dielectric Properties in Models of Amorphous Boron Nitride
Thomas Galvani, Ali K. Hamze, Laura Caputo +8
We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-prin…